Lipophilicity force field profile: an expressive visualization of the lipophilicity molecular potential gradient.
This paper proposes a new tool that allows us to see the following in the same frame: (1) 3D geometrical features of a molecule, and (2) pseudo-3D representation of the lipophilicity molecular potential. It thus becomes very easy to compare the lipophilicity molecular potential gradient of different molecules having the same pharmacological properties. An example of two structurally dissimilar anti-PAF molecules is given.
Croizet
F
F
Groupe d'Etude des Relations Structure-Activité et d'Analyse Chimique, Laboratoire de Chimie Analytique U.R.A. 605, Bordeaux, France.
Langlois
M H
MH
Dubost
J P
JP
Braquet
P
P
Audry
E
E
Dallet
P
P
Colleter
J C
JC
D001572:Benzofurans / Q000737:chemistry; D003196:Computer Graphics; D004224:Diterpenes; D005223:Fats; D046934:Ginkgolides; D007783:Lactones / Q000737:chemistry; D017705:Lignans; D008433:Mathematics; D008958:Models, Molecular; D012995:Solubility
D001572:Benzofurans; D004224:Diterpenes; D005223:Fats; D046934:Ginkgolides; D007783:Lactones; D017705:Lignans; C058295:ginkgolide C; C044540:kadsurenone